Molecule

ID:75571

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClO₃
Molecular Mass
251.46186
Exact Mass
249.90323367
Charge
0
InChI
InChI=1S/C7H4BrClO3/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2,10H,(H,11,12)
InChIKey
XUKLAPBPFXGIOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Br)c(cc1O)Cl
Isomeric Smiles
Clc1c(cc(c(c1)O)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
2.653601
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.58491784
LogD (pH = 7.4)
-0.15384233
Log P
3.3500607
Molar Refractivity
47.7227
Polarizability
18.335165
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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